7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione

C10H8N8O6 — CID 159877837

IUPAC7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.O=c1[nH]c2[nH][14c](=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/2C5H4N4O3/c2*10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2*(H4,6,7,8,9,10,11,12)/i5+2;
InChIKeyNTDFJPCHHGBHCO-DFIQVTRPSA-N
MW338.22 g/mol
LogP-3.53
Rot. Bonds

About 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione

7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione (PubChem CID 159877837) has the molecular formula C10H8N8O6 and a molecular weight of 338.22 g/mol. Its IUPAC name is 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione.

Molecular Properties

Compound Name7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione
PubChem CID159877837
Molecular FormulaC10H8N8O6
Molecular Weight338.22 g/mol
Exact Mass338.06
IUPAC Name7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione
SMILESO=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.O=c1[nH]c2[nH][14c](=O)[nH]c(=O)c2[nH]1
InChIInChI=1S/2C5H4N4O3/c2*10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2*(H4,6,7,8,9,10,11,12)/i5+2;
InChIKeyNTDFJPCHHGBHCO-DFIQVTRPSA-N
XLogP-3.53
TPSA228.74 Ų
H-Bond Donors8
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.22
LogP ≤ 5-3.53
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 106

Analyze 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione?
The IUPAC name of 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione (CID 159877837) is 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione.
What is the SMILES notation for 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione?
The canonical SMILES for 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione is O=c1[nH]c(=O)c2[nH]c(=O)[nH]c2[nH]1.O=c1[nH]c2[nH][14c](=O)[nH]c(=O)c2[nH]1.
What is the InChIKey of 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione?
The InChIKey is NTDFJPCHHGBHCO-DFIQVTRPSA-N. The full InChI is InChI=1S/2C5H4N4O3/c2*10-3-1-2(7-4(11)6-1)8-5(12)9-3/h2*(H4,6,7,8,9,10,11,12)/i5+2;.
What are the key properties of 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione?
7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione has a molecular weight of 338.22 g/mol, XLogP of -3.53, 0 rotatable bonds, 8 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,9-dihydro-3H-purine-2,6,8-trione;7,9-dihydro-3H-purine-2,6,8-trione is sourced from PubChem (CID 159877837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).